Pentoxazone
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Basic Info
| Common Name | Pentoxazone(F06162) |
| 2D Structure | |
| FRCD ID | F06162 |
| CAS Number | 110956-75-7 |
| PubChem CID | 11714234 |
| Formula | C17H17ClFNO4 |
| IUPAC Name | 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione |
| InChI Key | JZPKLLLUDLHCEL-UHFFFAOYSA-N |
| InChI | InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3 |
| Canonical SMILES | CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C |
| Isomeric SMILES | CC(=C1C(=O)N(C(=O)O1)C2=CC(=C(C=C2F)Cl)OC3CCCC3)C |
| Synonyms |
Pentoxazone
110956-75-7
UNII-8LW0PP7NLI
8LW0PP7NLI
CHEBI:81852
Pentoxazone [ISO]
SCHEMBL38904
CHEMBL2269481
DTXSID3057933
JZPKLLLUDLHCEL-UHFFFAOYSA-N
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Fluorobenzene - Oxazolidinedione - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxazolidinone - Dicarboximide - Oxazolidine - Carbamic acid ester - Enol ester - Carbonic acid derivative - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 353.774 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Complexity | 557 |
| Monoisotopic Mass | 353.083 |
| Exact Mass | 353.083 |
| XLogP | 4.7 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9033 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2- | 0.5228 |
| P-glycoprotein Substrate | Non-substrate | 0.7043 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5891 |
| Non-inhibitor | 0.6890 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9425 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6131 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8106 |
| CYP450 2D6 Substrate | Non-substrate | 0.8380 |
| CYP450 3A4 Substrate | Substrate | 0.6643 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6316 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6491 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9066 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5065 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8953 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5275 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8998 |
| Non-inhibitor | 0.6564 | |
| AMES Toxicity | Non AMES toxic | 0.6536 |
| Carcinogens | Non-carcinogens | 0.8143 |
| Fish Toxicity | High FHMT | 0.9990 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9782 |
| Honey Bee Toxicity | Low HBT | 0.7335 |
| Biodegradation | Not ready biodegradable | 0.9822 |
| Acute Oral Toxicity | III | 0.7068 |
| Carcinogenicity (Three-class) | Non-required | 0.4455 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0399 | LogS |
| Caco-2 Permeability | 0.9706 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3361 | LD50, mol/kg |
| Fish Toxicity | 0.5163 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6185 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm | |||
| Rice | Korea | 0.05ppm |